sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2003-09-16
| Name: | Bifunctional dihydrofolate reductase-thymidylate synthase |
|---|---|
| ID: | Q27552_CRYPV |
| AC: | Q27552 |
| Organism: | Cryptosporidium parvum |
| Reign: | Eukaryota |
| TaxID: | 5807 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.277 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.357 | 428.625 |
| % Hydrophobic | % Polar |
|---|---|
| 75.59 | 24.41 |
| According to VolSite | |
| HET Code: | FOL |
|---|---|
| Formula: | C19H17N7O6 |
| Molecular weight: | 439.382 g/mol |
| DrugBank ID: | DB00158 |
| Buried Surface Area: | 57.13 % |
| Polar Surface area: | 214.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 12 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| -126.182 | 90.3017 | 121.029 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| NA2 | O | VAL- 10 | 3.44 | 126.93 | H-Bond (Ligand Donor) |
| NA2 | OD2 | ASP- 32 | 3.3 | 122.62 | H-Bond (Ligand Donor) |
| NA2 | OD1 | ASP- 32 | 2.83 | 158.9 | H-Bond (Ligand Donor) |
| N3 | OD2 | ASP- 32 | 2.53 | 151.81 | H-Bond (Ligand Donor) |
| N3 | OD1 | ASP- 32 | 3.42 | 129.14 | H-Bond (Ligand Donor) |
| CG | CB | LEU- 33 | 3.91 | 0 | Hydrophobic |
| CG | CB | SER- 37 | 3.92 | 0 | Hydrophobic |
| O1 | OG | SER- 37 | 2.73 | 149.95 | H-Bond (Protein Donor) |
| CA | CD2 | LEU- 67 | 3.84 | 0 | Hydrophobic |
| O1 | NH2 | ARG- 70 | 3.17 | 172.47 | H-Bond (Protein Donor) |
| O2 | NH1 | ARG- 70 | 3.01 | 149.49 | H-Bond (Protein Donor) |
| O1 | CZ | ARG- 70 | 3.92 | 0 | Ionic (Protein Cationic) |
| O2 | CZ | ARG- 70 | 3.76 | 0 | Ionic (Protein Cationic) |
